2RFH

Crystal Structure Analysis of CPA-2-benzyl-3-nitropropanoic acid complex

2RFH の概要

• エントリーDOI: 10.2210/pdb2rfh/pdb
• 分子名称: Carboxypeptidase A1, ZINC ION, (2R)-2-benzyl-3-nitropropanoic acid, ... (4 entities in total)
• 機能のキーワード: protein-inhibitor complex, carboxypeptidase, hydrolase
• 由来する生物種: Bos taurus (Bovine)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34720.03

構造登録者

Wang, S.-F.,Zeng, Z.-H. (登録日: 2007-09-29, 公開日: 2008-04-22, 最終更新日: 2024-11-20)

主引用文献

Wang, S.-H.,Wang, S.-F.,Xuan, W.,Zeng, Z.-H.,Jin, J.-Y.,Ma, J.,Tian, G.R.
Nitro as a novel zinc-binding group in the inhibition of carboxypeptidase A
Bioorg.Med.Chem., 16:3596-3601, 2008

PubMed Abstract: 2-Substituted 3-nitropropanoic acids were designed and synthesized as inhibitors against carboxypeptidase A (CPA). (R)-2-Benzyl- 3-nitropropanoic acid showed a potent inhibition against CPA (K(i)=0.15 microM). X-ray crystallography discloses that the nitro group well mimics the transition state occurred in the hydrolysis catalyzed by CPA, that is, an O,O'-bidentate coordination to the zinc ion and the two respective hydrogen bonds with Glu-270 and Arg-127. Because the nitro group is a planar species, we proposed (R)-2-benzyl-3-nitropropanoic acid as a pseudo-transition-state analog inhibitor against CPA.

PubMed: 18289863
DOI: 10.1016/j.bmc.2008.02.010

実験手法

X-RAY DIFFRACTION (1.7 Å)